[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate

C59H69N5O13S — CID 159198097

IUPAC[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@H](O)C5)ccn4)C3)cc2OC)cc1.CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCOS(C)(=O)=O)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C31H37N3O6.C28H32N2O7S/c1-3-21-4-6-22(7-5-21)20-40-29-9-8-23(14-30(29)38-2)24-16-34(17-24)31(37)26-15-25(10-11-32-26)39-13-12-33-18-27(35)28(36)19-33;1-4-20-5-7-21(8-6-20)19-36-26-10-9-22(15-27(26)34-2)23-17-30(18-23)28(31)25-16-24(11-12-29-25)35-13-14-37-38(3,32)33/h4-11,14-15,24,27-28,35-36H,3,12-13,16-20H2,1-2H3;5-12,15-16,23H,4,13-14,17-19H2,1-3H3/t27-,28-;/m1./s1
InChIKeyKOXSEXUHJLCVEW-LTRMXRMOSA-N
MW1088.29 g/mol
LogP6.71
Rot. Bonds23

About [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate

[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate (PubChem CID 159198097) has the molecular formula C59H69N5O13S and a molecular weight of 1088.29 g/mol. Its IUPAC name is [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate
PubChem CID159198097
Molecular FormulaC59H69N5O13S
Molecular Weight1088.29 g/mol
Exact Mass1087.46
IUPAC Name[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate
SMILESCCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@H](O)C5)ccn4)C3)cc2OC)cc1.CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCOS(C)(=O)=O)ccn4)C3)cc2OC)cc1
InChIInChI=1S/C31H37N3O6.C28H32N2O7S/c1-3-21-4-6-22(7-5-21)20-40-29-9-8-23(14-30(29)38-2)24-16-34(17-24)31(37)26-15-25(10-11-32-26)39-13-12-33-18-27(35)28(36)19-33;1-4-20-5-7-21(8-6-20)19-36-26-10-9-22(15-27(26)34-2)23-17-30(18-23)28(31)25-16-24(11-12-29-25)35-13-14-37-38(3,32)33/h4-11,14-15,24,27-28,35-36H,3,12-13,16-20H2,1-2H3;5-12,15-16,23H,4,13-14,17-19H2,1-3H3/t27-,28-;/m1./s1
InChIKeyKOXSEXUHJLCVEW-LTRMXRMOSA-N
XLogP6.71
TPSA208.85 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.29
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate?
The IUPAC name of [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate (CID 159198097) is [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate.
What is the SMILES notation for [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate?
The canonical SMILES for [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5C[C@@H](O)[C@H](O)C5)ccn4)C3)cc2OC)cc1.CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCOS(C)(=O)=O)ccn4)C3)cc2OC)cc1.
What is the InChIKey of [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate?
The InChIKey is KOXSEXUHJLCVEW-LTRMXRMOSA-N. The full InChI is InChI=1S/C31H37N3O6.C28H32N2O7S/c1-3-21-4-6-22(7-5-21)20-40-29-9-8-23(14-30(29)38-2)24-16-34(17-24)31(37)26-15-25(10-11-32-26)39-13-12-33-18-27(35)28(36)19-33;1-4-20-5-7-21(8-6-20)19-36-26-10-9-22(15-27(26)34-2)23-17-30(18-23)28(31)25-16-24(11-12-29-25)35-13-14-37-38(3,32)33/h4-11,14-15,24,27-28,35-36H,3,12-13,16-20H2,1-2H3;5-12,15-16,23H,4,13-14,17-19H2,1-3H3/t27-,28-;/m1./s1.
What are the key properties of [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate?
[4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate has a molecular weight of 1088.29 g/mol, XLogP of 6.71, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]ethoxy]-2-pyridinyl]-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidin-1-yl]methanone;2-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 159198097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).